间甲苯磺酰氯

间甲苯磺酰氯 基本信息
CAS号 1899-93-0 分子式 C7H7ClO2S
分子量 190.64700 精确质量  189.98600
PSA  42.52000 LogP  3.00330

基本信息 展开↓

CAS号:
1899-93-0
3D弹球模型:
立即前往扯扯看
分子式:
C7H7ClO2S
分子量:
190.64700
中文名称:
间甲苯磺酰氯
英文名称:
3-methylbenzenesulfonyl chloride
中文别名:
间甲苯磺酰氯;
3-甲苯磺酰氯;
间甲基苯磺酰氯;
3-甲基苯磺酰氯
英文别名:
3-methylbenzenesulfonyl chloride;
m-tolylsulfonyl chloride;
meta-toluenesulfonyl chloride;
m-Toluenesulfonyl chloride;
3-Methylbenzenesulfonyl chloride;
3-methylphenylsulphonyl chloride;
3-toluenesulphonyl chloride;
3-methylbenzene-1-sulfonyl chloride;
3-methyl-benzenesulfonyl chloride;
3-methylbenzenesulphonyl chloride;
3-Methylbenzene-1-sulfonyl chloride;
3-Toluenesulfonyl chloride
精确分子量/精确质量:
189.98600
极性分子表面积/PSA:
42.52000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00051747
EINECS:
000-000-0
BRN:
2087865
InChI:
InChI=1/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3

物化性质展开↓

外观与性状:
透明黄色液体
密度:
1.314
沸点:
110ºC (1 torr)
闪点:
122.1ºC
折射率:
n20/D 1.5490(lit.)
蒸汽压:
0.00729mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物、碱、热、水分/潮湿

        

其它信息:

1.       性状:液体

2.       密度(g/mL,25ºC):1.314

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC):未确定

6.       沸点(ºC1mmHg):110-112

7.       折射率:n20/D 1.5490(lit.)

8.       闪点(°F):225

9.       比旋光度(ºF):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,40ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:反应

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2904909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S36/37/39-S45
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 6399-00-4

    S-(3-methylphenyl)-N,N-diethylcarbamate

  • ~79%

  • 1899-93-0

    间甲苯磺酰氯

  • 108-44-1

    3-甲基苯胺

  • ~59%

  • 1899-93-0

    间甲苯磺酰氯

  • 108-88-3

    甲苯

  • ~2%

  • 1899-93-0

    间甲苯磺酰氯

  • +

  • 617-97-0

    间甲苯磺酸一水合物

  • +

  • 88-20-0

    2-甲基苯磺酸

  • +

  • 104-15-4

    对甲苯磺酸

  • +

  • 98-59-9

    对甲苯磺酰氯

  • +

  • 133-59-5

    邻甲苯磺酰氯

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 3-Toluenesulfonyl chloride Material Safety Data Sheet
Synonym:
CAS: 1899-93-0
Section 1 - Chemical Product   MSDS Name:3-Toluenesulfonyl chloride Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1899-93-0 3-Toluenesulfonyl chloride unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1899-93-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless to yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 107 - 110 deg C @ 0.6 mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H7ClO2S
Molecular Weight: 190.64

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1899-93-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Toluenesulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: II
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 1899-93-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1899-93-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1899-93-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2904909090

概述:
2904909090 其他烃的磺化、硝化、亚硝化衍生物(不论是否卤化). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:217

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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